[2-oxo-2-(pentylamino)ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate

C16H20N2O5 — CID 9287837

IUPAC[2-oxo-2-(pentylamino)ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
SMILESCCCCCNC(=O)COC(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H20N2O5/c1-2-3-6-11-17-15(19)12-23-16(20)10-9-13-7-4-5-8-14(13)18(21)22/h4-5,7-10H,2-3,6,11-12H2,1H3,(H,17,19)/b10-9+
InChIKeyJTQZRXNPIPUZMK-MDZDMXLPSA-N
MW320.34 g/mol
LogP2.46
Rot. Bonds9

About [2-oxo-2-(pentylamino)ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate

[2-oxo-2-(pentylamino)ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate (PubChem CID 9287837) has the molecular formula C16H20N2O5 and a molecular weight of 320.34 g/mol. Its IUPAC name is [2-oxo-2-(pentylamino)ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(pentylamino)ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
PubChem CID9287837
Molecular FormulaC16H20N2O5
Molecular Weight320.34 g/mol
Exact Mass320.14
IUPAC Name[2-oxo-2-(pentylamino)ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
SMILESCCCCCNC(=O)COC(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H20N2O5/c1-2-3-6-11-17-15(19)12-23-16(20)10-9-13-7-4-5-8-14(13)18(21)22/h4-5,7-10H,2-3,6,11-12H2,1H3,(H,17,19)/b10-9+
InChIKeyJTQZRXNPIPUZMK-MDZDMXLPSA-N
XLogP2.46
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2-nitrophenyl)-N-octylprop-2-enamide
CID 70513240
[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 9287779
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 9287846
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2533583
[2-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 9287787
[2-(4-ethylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2534012
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2543710
[2-(4-methylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2533920
[2-(3,4-dimethylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2533871
1-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]-3-pentylthiourea
CID 9220431
[2-oxo-2-(propylamino)ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 2413557
phenacyl (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2346607

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pentylamino)ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(pentylamino)ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate (CID 9287837) is [2-oxo-2-(pentylamino)ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(pentylamino)ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(pentylamino)ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate is CCCCCNC(=O)COC(=O)/C=C/c1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-oxo-2-(pentylamino)ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The InChIKey is JTQZRXNPIPUZMK-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-2-3-6-11-17-15(19)12-23-16(20)10-9-13-7-4-5-8-14(13)18(21)22/h4-5,7-10H,2-3,6,11-12H2,1H3,(H,17,19)/b10-9+.
What are the key properties of [2-oxo-2-(pentylamino)ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
[2-oxo-2-(pentylamino)ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate has a molecular weight of 320.34 g/mol, XLogP of 2.46, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(pentylamino)ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 9287837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).